1-[7-(furan-2-carbonyl)-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-4-yl]piperidine-3-carbonitrile

• ChemBase编号: 674395
• 分子式: C19H21N5O2
• 平均质量: 351.40234
• 单一同位素质量: 351.16952494
• SMILES: c1(c2c(ncn1)CCN(C(=O)c1occc1)CC2)N1CC(C#N)CCC1
• Canonical SMILES: N#CC1CCCN(C1)c1ncnc2c1CCN(CC2)C(=O)c1ccco1
• InChI: InChI=1S/C19H21N5O2/c20-11-14-3-1-7-24(12-14)18-15-5-8-23(9-6-16(15)21-13-22-18)19(25)17-4-2-10-26-17/h2,4,10,13-14H,1,3,5-9,12H2
• InChIKey: SREKJFAFNNNVEM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[7-(furan-2-carbonyl)-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-4-yl]piperidine-3-carbonitrile
• IUPAC传统名: 1-[7-(furan-2-carbonyl)-5H,6H,8H,9H-pyrimido[4,5-d]azepin-4-yl]piperidine-3-carbonitrile
• 别名: 1-[7-(2-furoyl)-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-yl]piperidine-3-carbonitrile

理论计算性质

JChem

• 可自由旋转的化学键: 2
• 里宾斯基五规则: true
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.4794282
• LogD (pH = 7.4): 1.4802783
• Log P: 1.4802891
• 摩尔折射率: 98.0337 cm^3
• 极化性: 35.808006 Å^3
• 极化表面积: 86.26 Å^2

Provided by Chembridge

• 可自由旋转的化学键: 2
• 质子受体: 5
• 质子供体: 0
• Log P: 0.44
• LOG S: -2.4
• 极化表面积: 86.26 Å^2